2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-(2-methoxyethoxymethyl)phenyl]methylamino]butyl]guanidine

C34H47FN8O3 — CID 145398441

IUPAC2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-(2-methoxyethoxymethyl)phenyl]methylamino]butyl]guanidine
SMILESCOCCOCc1cc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(C)c4F)[nH]c3nc2=O)ccc1CN[C@@H](C)CCN=C(N)N
InChIInChI=1S/C34H47FN8O3/c1-21-14-24(7-5-6-22(2)36)15-29(31(21)35)30-17-26-19-43(34(44)42-32(26)41-30)28-9-8-25(27(16-28)20-46-13-12-45-4)18-40-23(3)10-11-39-33(37)38/h8-9,14-17,19,22-23,40H,5-7,10-13,18,20,36H2,1-4H3,(H4,37,38,39)(H,41,42,44)/t22-,23-/m0/s1
InChIKeyGFNLJJAMZSMEPS-GOTSBHOMSA-N
MW634.80 g/mol
LogP3.80
Rot. Bonds17

About 2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-(2-methoxyethoxymethyl)phenyl]methylamino]butyl]guanidine

2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-(2-methoxyethoxymethyl)phenyl]methylamino]butyl]guanidine (PubChem CID 145398441) has the molecular formula C34H47FN8O3 and a molecular weight of 634.80 g/mol. Its IUPAC name is 2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-(2-methoxyethoxymethyl)phenyl]methylamino]butyl]guanidine.

Molecular Properties

Compound Name2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-(2-methoxyethoxymethyl)phenyl]methylamino]butyl]guanidine
PubChem CID145398441
Molecular FormulaC34H47FN8O3
Molecular Weight634.80 g/mol
Exact Mass634.38
IUPAC Name2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-(2-methoxyethoxymethyl)phenyl]methylamino]butyl]guanidine
SMILESCOCCOCc1cc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(C)c4F)[nH]c3nc2=O)ccc1CN[C@@H](C)CCN=C(N)N
InChIInChI=1S/C34H47FN8O3/c1-21-14-24(7-5-6-22(2)36)15-29(31(21)35)30-17-26-19-43(34(44)42-32(26)41-30)28-9-8-25(27(16-28)20-46-13-12-45-4)18-40-23(3)10-11-39-33(37)38/h8-9,14-17,19,22-23,40H,5-7,10-13,18,20,36H2,1-4H3,(H4,37,38,39)(H,41,42,44)/t22-,23-/m0/s1
InChIKeyGFNLJJAMZSMEPS-GOTSBHOMSA-N
XLogP3.80
TPSA171.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.80
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]methoxy]propyl]guanidine
CID 145398381
2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine
CID 145154341
2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine
CID 157261728
2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine
CID 122428143
2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine
CID 122540958
2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine
CID 122428146
N'-[3-[[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide
CID 145398274
2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 122456525
2-[3-[[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 122450448
N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene
CID 145398142
2-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine
CID 145154421
2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane
CID 145398425

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-(2-methoxyethoxymethyl)phenyl]methylamino]butyl]guanidine?
The IUPAC name of 2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-(2-methoxyethoxymethyl)phenyl]methylamino]butyl]guanidine (CID 145398441) is 2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-(2-methoxyethoxymethyl)phenyl]methylamino]butyl]guanidine.
What is the SMILES notation for 2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-(2-methoxyethoxymethyl)phenyl]methylamino]butyl]guanidine?
The canonical SMILES for 2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-(2-methoxyethoxymethyl)phenyl]methylamino]butyl]guanidine is COCCOCc1cc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(C)c4F)[nH]c3nc2=O)ccc1CN[C@@H](C)CCN=C(N)N.
What is the InChIKey of 2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-(2-methoxyethoxymethyl)phenyl]methylamino]butyl]guanidine?
The InChIKey is GFNLJJAMZSMEPS-GOTSBHOMSA-N. The full InChI is InChI=1S/C34H47FN8O3/c1-21-14-24(7-5-6-22(2)36)15-29(31(21)35)30-17-26-19-43(34(44)42-32(26)41-30)28-9-8-25(27(16-28)20-46-13-12-45-4)18-40-23(3)10-11-39-33(37)38/h8-9,14-17,19,22-23,40H,5-7,10-13,18,20,36H2,1-4H3,(H4,37,38,39)(H,41,42,44)/t22-,23-/m0/s1.
What are the key properties of 2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-(2-methoxyethoxymethyl)phenyl]methylamino]butyl]guanidine?
2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-(2-methoxyethoxymethyl)phenyl]methylamino]butyl]guanidine has a molecular weight of 634.80 g/mol, XLogP of 3.80, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-(2-methoxyethoxymethyl)phenyl]methylamino]butyl]guanidine is sourced from PubChem (CID 145398441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).